[4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] adamantane-2-carboxylate

C25H28N8O5 — CID 45053853

About [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] adamantane-2-carboxylate

[4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] adamantane-2-carboxylate (PubChem CID 45053853) has the molecular formula C25H28N8O5 and a molecular weight of 520.55 g/mol. Its IUPAC name is [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] adamantane-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] adamantane-2-carboxylate
• PubChem CID: 45053853
• Molecular Formula: C25H28N8O5
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.22
• IUPAC Name: [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] adamantane-2-carboxylate
• SMILES: COc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OC(=O)C1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C25H28N8O5/c1-12-21(33(32-28-12)23-22(26)30-38-31-23)24(34)29-27-11-13-3-4-18(19(10-13)36-2)37-25(35)20-16-6-14-5-15(8-16)9-17(20)7-14/h3-4,10-11,14-17,20H,5-9H2,1-2H3,(H2,26,30)(H,29,34)/b27-11+
• InChIKey: BNZIOWQROQPLHF-LUOAPIJWSA-N
• XLogP: 2.29
• TPSA: 172.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] adamantane-2-carboxylate?

The IUPAC name of [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] adamantane-2-carboxylate (CID 45053853) is [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] adamantane-2-carboxylate.

What is the SMILES notation for [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] adamantane-2-carboxylate?

The canonical SMILES for [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] adamantane-2-carboxylate is COc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OC(=O)C1C2CC3CC(C2)CC1C3.

What is the InChIKey of [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] adamantane-2-carboxylate?

The InChIKey is BNZIOWQROQPLHF-LUOAPIJWSA-N. The full InChI is InChI=1S/C25H28N8O5/c1-12-21(33(32-28-12)23-22(26)30-38-31-23)24(34)29-27-11-13-3-4-18(19(10-13)36-2)37-25(35)20-16-6-14-5-15(8-16)9-17(20)7-14/h3-4,10-11,14-17,20H,5-9H2,1-2H3,(H2,26,30)(H,29,34)/b27-11+.

What are the key properties of [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] adamantane-2-carboxylate?

[4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] adamantane-2-carboxylate has a molecular weight of 520.55 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] adamantane-2-carboxylate is sourced from PubChem (CID 45053853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).